1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane

• ChemBase编号: 508575
• 分子式: C22H28F3N5
• 平均质量: 419.4864296
• 单一同位素质量: 419.22968058
• SMILES: C(c1cnc(N2CCC3(N(Cc4cnc(nc4)C(C)C)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: CC(c1ncc(cn1)CN1CCCC21CCN(CC2)c1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C22H28F3N5/c1-16(2)20-27-12-17(13-28-20)15-30-9-3-6-21(30)7-10-29(11-8-21)19-5-4-18(14-26-19)22(23,24)25/h4-5,12-14,16H,3,6-11,15H2,1-2H3
• InChIKey: KJHAZZMBUJFPMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(2-isopropylpyrimidin-5-yl)methyl]-8-[5-(trifluoromethyl)pyridin-2-yl]-1,8-diazaspiro[4.5]decane
• 别名: 1-[(2-isopropyl-5-pyrimidinyl)methyl]-8-[5-(trifluoromethyl)-2-pyridinyl]-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 极化性: 41.45587 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0205406
• LogD (pH = 7.4): 2.9026892
• Log P: 4.1539245
• 摩尔折射率: 112.6013 cm^3

Provided by Chembridge

• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.32